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IBS-ZINC02250220

 MMsINC code: MMs01815143
Type: Neutral
Formula: C21H27NO2S
SMILES:   s1cccc1C(=O)NCCC(C1CC(OCC1)(C)C)c1ccccc1
InChI:   InChI=1/C21H27NO2S/c1-21(2)15-17(11-13-24-21)18(16-7-4-3-5-8-16)10-12-22-20(23)19-9-6-14-25-19/h3-9,14,17-18H,10-13,15H2,1-2H3,(H,22,23)/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=70.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.518 g/mol  logS: -4.66915  SlogP: 4.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811214  Sterimol/B1: 2.81326  Sterimol/B2: 4.47709  Sterimol/B3: 4.98099
  Sterimol/B4: 7.62171  Sterimol/L: 18.2534 
 
 Surface and Volume Properties
  Accessible surface: 642.243  Positive charged surface: 388.659  Negative charged surface: 253.584  Volume: 359.125
  Hydrophobic surface: 549.054  Hydrophilic surface: 93.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.